(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one

C11H11ClO2 — CID 65021560

IUPAC(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(C)=O)cc1Cl
InChIInChI=1S/C11H11ClO2/c1-8(13)3-4-9-5-6-11(14-2)10(12)7-9/h3-7H,1-2H3/b4-3+
InChIKeyHVGWHCUYDSRQHN-ONEGZZNKSA-N
MW210.66 g/mol
LogP2.95
Rot. Bonds3

About (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one

(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one (PubChem CID 65021560) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
PubChem CID65021560
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(C)=O)cc1Cl
InChIInChI=1S/C11H11ClO2/c1-8(13)3-4-9-5-6-11(14-2)10(12)7-9/h3-7H,1-2H3/b4-3+
InChIKeyHVGWHCUYDSRQHN-ONEGZZNKSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-4-methoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 51057389
(E)-3-(3-chloro-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 51057386
4-(3-chloro-4-methoxyphenyl)but-3-enamide
CID 170797760
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
(E)-3-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17393859
4-(3-chloro-4-methoxyphenyl)but-3-enal
CID 91126209
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
(Z)-3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 131431095
(E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one
CID 6054637
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
2-chloro-4-ethenyl-1-methoxybenzene
CID 11147958
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one (CID 65021560) is (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one is COc1ccc(/C=C/C(C)=O)cc1Cl.
What is the InChIKey of (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one?
The InChIKey is HVGWHCUYDSRQHN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-8(13)3-4-9-5-6-11(14-2)10(12)7-9/h3-7H,1-2H3/b4-3+.
What are the key properties of (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one?
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one has a molecular weight of 210.66 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 65021560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).